[CP2K-user] [CP2K:20895] Accelerate Framework vs. OpenBLAS

[Rashid Riboul]

It would be an interesting development hobby; I think it would involve 
making sure that the differences in commands between OpenBLAS and 
Accelerate are accounted for.
On Monday, November 4, 2024 at 12:36:45 AM UTC-8 Krack Matthias wrote:

> 
>
> The CP2K toolchain uses (always) OpenBLAS in a first step to detect the 
> CPU type. The subsequent full build and linking of the OpenBLAS library 
> during the make step, however, is optional, e.g. MKL or other libs 
> providing LAPACK/BLAS can be used instead.
>
>  
>
> The latest update of the Darwin arch files either links the OpenBLAS 
> library (default) or the Accelerate framework 
> <https://github.com/cp2k/cp2k/blob/master/arch/Darwin-gnu-arm64.psmp#L267-L276> 
> and tries to separate clearly both choices.
>
>  
>
> *From: *cp... at googlegroups.com <cp... at googlegroups.com> on behalf of 
> Rashid Riboul <sasta... at gmail.com>
> *Date: *Monday, 4 November 2024 at 04:46
> *To: *cp2k <cp... at googlegroups.com>
> *Subject: *Re: [CP2K:20851] Accelerate Framework vs. OpenBLAS
>
> Oh, I see. So with the way the Darwin arch files are written now, it seems 
> that it is using both Accelerate AND OpenBLAS together, right?
>
>  
>
> Also; I understand that there isn't any significant performance gain with 
> Accelerate vs. OpenBLAS, but I wanted to try to use only Accelerate since 
> according to Apple's own literature, usage of it's linear algebra 
> frameworks has better core utilization efficiency and just wanted to use it 
> for both CP2K and eventually GROMACS.
>
>  
>
> On Sunday, November 3, 2024 at 12:10:34 PM UTC-8 Krack Matthias wrote:
>
> Hi
>
>  
>
> Your observation matches my experience. While the compilation using the 
> Accelerate framework works, the subsequent regression test run fails. That 
> is why the OpenBLAS library is still used as the default LAPACK/BLAS 
> instead of the Accelerate framework with Darwin. I have updated the macOS 
> arch files to facilitate the switching between OpenBLAS and the Accelerate 
> framework. Maybe further adjustments are needed to get it working properly.
>
>  
>
> To the best of my knowledge, there is, however, no evidence yet that the 
> Accelerate framework will provide any significant performance gain compared 
> to OpenBLAS.
>
>  
>
> Best 
>
>  
>
> Matthias
>
>  
>
> *From: *cp... at googlegroups.com <cp... at googlegroups.com> on behalf of 
> Rashid Riboul <sasta... at gmail.com>
> *Date: *Saturday, 2 November 2024 at 07:34
> *To: *cp2k <cp... at googlegroups.com>
> *Subject: *[CP2K:20846] Accelerate Framework vs. OpenBLAS
>
> Hi;
>
>  
>
> So, I installed the program using the default arch files for MacOS install 
> (thanks Krack!) and tested the install and got no errors during regression 
> testing!
>
>  
>
> I then proceeded to reinstall CP2K to only utilize Apple's Accelerate 
> Framework as the BLAS and LAPACK libraries and while it did compile, I had 
> one failure and 10 wrong values during the regression testing.
>
>  
>
> I think that I'm probably not implementing the framework properly. I saw 
> in the instructions that " -D__ACCELERATE" must be defined to account for 
> some interface incompatibilities between Accelerate and reference 
> BLAS/LAPACK, but I'm not entirely sure how to do that. The only thing I did 
> do was add "-framework Accelerate" to the LIBS flag at the end of the arch 
> file. Is there something else that needs to be done to define the framework?
>
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